GENERAL INFO

Title: Prothiofos_CONF325_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/394174
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15Cl2O2PS2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C13 1.720904
Cl2 C18 1.728906
S3 C8 1.830952
S3 P5 2.073838
S4 P5 1.923758
P5 O7 1.590235
P5 O6 1.644764
O6 C11 1.364308
O7 C12 1.448295
C8 C9 1.516229
C8 H20 1.091895
C8 H19 1.089516
C9 H21 1.093863
C9 H22 1.092186
C9 C10 1.519076
C10 H23 1.090455
C10 H25 1.092046
C10 H24 1.090742
C11 C14 1.386412
C11 C13 1.391880
C12 H27 1.092247
C12 C15 1.505637
C12 H26 1.090743
C13 C16 1.385504
C14 C17 1.384575
C14 H28 1.081218
C15 H31 1.090202
C15 H29 1.090290
C15 H30 1.090112
C16 H32 1.081340
C16 C18 1.384727
C17 H33 1.081209
C17 C18 1.385320

Solvation input

CPCM Dielectric -0.01384565Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2637.01003147 Eh
Nuclear Repulsion 2180.10085108 Eh
Electronic Energy -4817.11088255 Eh
One Electron Energy -7972.20954062 Eh
Two Electron Energy 3155.09865807 Eh
Potential Energy -5268.01963069 Eh
Kinetic Energy 2631.00959922 Eh
Virial Ratio 2.00228066
Dispersion correction -0.020223574 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.65655 -19.58932 0.06724
y -3.44572 3.45421 0.00850
z 7.26760 -7.07976 0.18783
μ [Debye] 0.50756

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2637.01003147 Eh
Final Single Point Energy -2637.03025504
CPCM Dielectric -0.01384565 Eh
Nuclear Repulsion 2180.10085108 Eh
Dispersion correction -0.020223574 Eh

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